OpenMMTools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
openmmtools is a Python library layer that sits on top of OpenMM to provide access to a variety of useful tools for building full-featured molecular simulation packages.
Features include:
- high-quality Langevin integrators, including g-BAOAB, VVVR, and other splittings
- nonequilibrium integrators for free energy calculations or nonequilibrium candidate Monte Carlo (NCMC)
- an extensible Markov chain Monte Carlo (MCMC) framework for molecular simulations
- enhanced sampling methods, including replica-exchange (REMD) and self-adjusted mixture sampling (SAMS)
- alchemical factories for generating alchemically-modified systems for absolute and relative free energy calculations
- a suite of test systems for benchmarking, validation, and debugging
- user-friendly storage interface layer
See the full documentation at ReadTheDocs.
License
OpenMMTools is distributed under the MIT License.
Contributors
A complete list of contributors can be found here.
Major contributors include:
Release files for openmmtools 0.27.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| openmmtools-0.27.0.tar.gz | 11.9 MB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| openmmtools-0.27.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 24.1 MB
Release files / openmmtools-0.27.0.tar.gz
| Download URL | openmmtools-0.27.0.tar.gz |
|---|---|
| Size | 11.9 MB |
| Tags | Source |
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SHA-256 checksum How to use checksums |
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Transparency logRelease files / openmmtools-0.27.0-py3-none-any.whl
| Download URL | openmmtools-0.27.0-py3-none-any.whl |
|---|---|
| Size | 12.2 MB |
| Tags | Python 3 |
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SHA-256 checksum How to use checksums |
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Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
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